(4R,6R,7aS)-6-bromo-4-chloro-5,5-dimethyl-4,6,7,7a-tetrahydro-2H-1-benzofuran

C10H14BrClO — CID 163087656

IUPAC(4R,6R,7aS)-6-bromo-4-chloro-5,5-dimethyl-4,6,7,7a-tetrahydro-2H-1-benzofuran
SMILESCC1(C)[C@H](Br)C[C@@H]2OCC=C2[C@H]1Cl
InChIInChI=1S/C10H14BrClO/c1-10(2)8(11)5-7-6(9(10)12)3-4-13-7/h3,7-9H,4-5H2,1-2H3/t7-,8+,9+/m0/s1
InChIKeyYHZJDEGDXGWSHO-DJLDLDEBSA-N
MW265.58 g/mol
LogP3.11
Rot. Bonds

About (4R,6R,7aS)-6-bromo-4-chloro-5,5-dimethyl-4,6,7,7a-tetrahydro-2H-1-benzofuran

(4R,6R,7aS)-6-bromo-4-chloro-5,5-dimethyl-4,6,7,7a-tetrahydro-2H-1-benzofuran (PubChem CID 163087656) has the molecular formula C10H14BrClO and a molecular weight of 265.58 g/mol. Its IUPAC name is (4R,6R,7aS)-6-bromo-4-chloro-5,5-dimethyl-4,6,7,7a-tetrahydro-2H-1-benzofuran.

Molecular Properties

Compound Name(4R,6R,7aS)-6-bromo-4-chloro-5,5-dimethyl-4,6,7,7a-tetrahydro-2H-1-benzofuran
PubChem CID163087656
Molecular FormulaC10H14BrClO
Molecular Weight265.58 g/mol
Exact Mass263.99
IUPAC Name(4R,6R,7aS)-6-bromo-4-chloro-5,5-dimethyl-4,6,7,7a-tetrahydro-2H-1-benzofuran
SMILESCC1(C)[C@H](Br)C[C@@H]2OCC=C2[C@H]1Cl
InChIInChI=1S/C10H14BrClO/c1-10(2)8(11)5-7-6(9(10)12)3-4-13-7/h3,7-9H,4-5H2,1-2H3/t7-,8+,9+/m0/s1
InChIKeyYHZJDEGDXGWSHO-DJLDLDEBSA-N
XLogP3.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.58
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4R,6R,7aS)-6-bromo-4-chloro-5,5-dimethyl-4,6,7,7a-tetrahydro-2H-1-benzofuran with MolForge

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Related Compounds

Chondrocole A
CID 21603634
(4S,6S,7aR)-6-bromo-4-chloro-5,5-dimethyl-4,6,7,7a-tetrahydro-1-benzofuran-2-one
CID 21631031
[(1S,2Z,3R,5R)-5-bromo-2-(2-bromoethylidene)-3-chloro-4,4-dimethylcyclohexyl] acetate
CID 11246235
6-bromo-4-chloro-5,5-dimethyl-4,6,7,7a-tetrahydro-2H-1-benzofuran
CID 73799034
4-bromo-6-chloro-5,5-dimethyl-4,6,7,7a-tetrahydro-2H-1-benzofuran
CID 23426907
[5-Bromo-2-(2-bromoethylidene)-3-chloro-4,4-dimethylcyclohexyl] acetate
CID 72767434
6-Bromo-4-chloro-5,5-dimethyl-4,6,7,7a-tetrahydro-1-benzofuran-2-one
CID 73815076
(4S,6R,7aS)-4-bromo-6-chloro-5,5-dimethyl-4,6,7,7a-tetrahydro-2H-1-benzofuran
CID 101820947
(4R,6S,7aR)-4-bromo-6-chloro-5,5-dimethyl-4,6,7,7a-tetrahydro-2H-1-benzofuran
CID 101820948
[(1S,2Z,3S,5R)-5-bromo-2-(2-bromoethylidene)-3-chloro-4,4-dimethylcyclohexyl] acetate
CID 102397993
[(1R,2Z,3R,5S)-5-bromo-2-(2-bromoethylidene)-3-chloro-4,4-dimethylcyclohexyl] acetate
CID 102397994
CID 162864013
CID 162864013

Frequently Asked Questions

What is the IUPAC name of (4R,6R,7aS)-6-bromo-4-chloro-5,5-dimethyl-4,6,7,7a-tetrahydro-2H-1-benzofuran?
The IUPAC name of (4R,6R,7aS)-6-bromo-4-chloro-5,5-dimethyl-4,6,7,7a-tetrahydro-2H-1-benzofuran (CID 163087656) is (4R,6R,7aS)-6-bromo-4-chloro-5,5-dimethyl-4,6,7,7a-tetrahydro-2H-1-benzofuran.
What is the SMILES notation for (4R,6R,7aS)-6-bromo-4-chloro-5,5-dimethyl-4,6,7,7a-tetrahydro-2H-1-benzofuran?
The canonical SMILES for (4R,6R,7aS)-6-bromo-4-chloro-5,5-dimethyl-4,6,7,7a-tetrahydro-2H-1-benzofuran is CC1(C)[C@H](Br)C[C@@H]2OCC=C2[C@H]1Cl.
What is the InChIKey of (4R,6R,7aS)-6-bromo-4-chloro-5,5-dimethyl-4,6,7,7a-tetrahydro-2H-1-benzofuran?
The InChIKey is YHZJDEGDXGWSHO-DJLDLDEBSA-N. The full InChI is InChI=1S/C10H14BrClO/c1-10(2)8(11)5-7-6(9(10)12)3-4-13-7/h3,7-9H,4-5H2,1-2H3/t7-,8+,9+/m0/s1.
What are the key properties of (4R,6R,7aS)-6-bromo-4-chloro-5,5-dimethyl-4,6,7,7a-tetrahydro-2H-1-benzofuran?
(4R,6R,7aS)-6-bromo-4-chloro-5,5-dimethyl-4,6,7,7a-tetrahydro-2H-1-benzofuran has a molecular weight of 265.58 g/mol, XLogP of 3.11, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R,7aS)-6-bromo-4-chloro-5,5-dimethyl-4,6,7,7a-tetrahydro-2H-1-benzofuran is sourced from PubChem (CID 163087656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).